PC-Compounds ::= {
{
id {
id cid 16196127
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
element {
cl,
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 2,
value -1
},
{
aid 6,
value 1
}
}
},
bonds {
aid1 {
1,
1,
1,
1,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
10,
10,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
2,
3,
4,
5,
9,
12,
16,
21,
26,
27,
9,
10,
13,
14,
11,
15,
12,
28,
29,
18,
30,
19,
31,
20,
32,
33,
34,
35,
20,
22,
23,
19,
36,
38,
37,
24,
25,
24,
39,
25,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
order {
single,
double,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 15,
ltop 10,
lbottom 32,
right 20,
rtop 37,
rbottom 17,
parity opposite,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48
},
conformers {
{
x {
{ 83516, 10, -4 },
{ 74856, 10, -4 },
{ 92177, 10, -4 },
{ 78516, 10, -4 },
{ 88516, 10, -4 },
{ 32018, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 23358, 10, -4 },
{ 32018, 10, -4 },
{ 40678, 10, -4 },
{ 40678, 10, -4 },
{ 14418, 10, -4 },
{ 14418, 10, -4 },
{ 32018, 10, -4 },
{ 32018, 10, -4 },
{ 40678, 10, -4 },
{ 5357, 10, -4 },
{ 5357, 10, -4 },
{ 40678, 10, -4 },
{ 40678, 10, -4 },
{ 32018, 10, -4 },
{ 49338, 10, -4 },
{ 32018, 10, -4 },
{ 49338, 10, -4 },
{ 49338, 10, -4 },
{ 32018, 10, -4 },
{ 46047, 10, -4 },
{ 46047, 10, -4 },
{ 1449, 10, -3 },
{ 1449, 10, -3 },
{ 26648, 10, -4 },
{ 25818, 10, -4 },
{ 32018, 10, -4 },
{ 38218, 10, -4 },
{ 0, 10, 0 },
{ 46047, 10, -4 },
{ 0, 10, 0 },
{ 26648, 10, -4 },
{ 54708, 10, -4 },
{ 26648, 10, -4 },
{ 54708, 10, -4 },
{ 52438, 10, -4 },
{ 54708, 10, -4 },
{ 46238, 10, -4 },
{ 35118, 10, -4 },
{ 26648, 10, -4 },
{ 28918, 10, -4 }
},
y {
{ 50785, 10, -4 },
{ 45785, 10, -4 },
{ 55785, 10, -4 },
{ 59445, 10, -4 },
{ 42124, 10, -4 },
{ 162, 10, -2 },
{ 912, 10, -2 },
{ 312, 10, -2 },
{ 212, 10, -2 },
{ 362, 10, -2 },
{ 312, 10, -2 },
{ 212, 10, -2 },
{ 36547, 10, -4 },
{ 15853, 10, -4 },
{ 462, 10, -2 },
{ 62, 10, -2 },
{ 612, 10, -2 },
{ 31408, 10, -4 },
{ 20992, 10, -4 },
{ 512, 10, -2 },
{ 812, 10, -2 },
{ 662, 10, -2 },
{ 662, 10, -2 },
{ 762, 10, -2 },
{ 762, 10, -2 },
{ 962, 10, -2 },
{ 962, 10, -2 },
{ 343, 10, -2 },
{ 181, 10, -2 },
{ 42746, 10, -4 },
{ 9654, 10, -4 },
{ 493, 10, -2 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 34529, 10, -4 },
{ 481, 10, -2 },
{ 17871, 10, -4 },
{ 631, 10, -2 },
{ 631, 10, -2 },
{ 793, 10, -2 },
{ 793, 10, -2 },
{ 90831, 10, -4 },
{ 993, 10, -2 },
{ 101569, 10, -4 },
{ 101569, 10, -4 },
{ 993, 10, -2 },
{ 90831, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
8,
8,
9,
10,
11,
13,
14,
17,
17,
18,
21,
21,
22,
23
},
aid2 {
9,
12,
9,
10,
13,
14,
11,
12,
18,
19,
22,
23,
19,
24,
25,
24,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 464, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371E07B38000400000000000000000000000000000000003C60
80000000000000B1F400001C00000000000C08C11E043EC0F30C1000A003346744008280203102
2008D8203864980820E2C09191842008608000C8C8071080C00E88000000000200001000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)vinyl]a
niline;perchlorate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-4-[(E)-2-(1-methyl-4-quinolin-1-iumyl)ethenyl
]aniline;perchlorate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-4-[(E)-2-(1-methylquinol
in-1-ium-4-yl)ethenyl]aniline;perchlorate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl
]aniline;perchlorate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N,N-dimethyl-4-[(E)-2-(1-methylquinolin-1-ium-4-yl)ethenyl
]aniline;perchlorate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "dimethyl-[4-[(E)-2-(1-methylquinolin-1-ium-4-yl)vinyl]phen
yl]amine;perchlorate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H21N2.ClHO4/c1-21(2)18-12-9-16(10-13-18)8-11-1
7-14-15-22(3)20-7-5-4-6-19(17)20;2-1(3,4)5/h4-15H,1-3H3;(H,2,3,4,5)/q+1;/p-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XZAVEAMNPDBFQD-UHFFFAOYSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "388.1189848"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H21ClN2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "388.8"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[N+]1=CC=C(C2=CC=CC=C21)C=CC3=CC=C(C=C3)N(C)C.[O-]Cl(=O)(
=O)=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[N+]1=CC=C(C2=CC=CC=C21)/C=C/C3=CC=C(C=C3)N(C)C.[O-]Cl(=O
)(=O)=O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 814, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "388.1189848"
}
},
count {
heavy-atom 27,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}